1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C19H22F9N3O4 — CID 167004507

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@H](Nc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(O)O
InChIInChI=1S/C19H22F9N3O4/c1-10(14(32)33)29-13-8-12(17(20,21)22)3-2-11(13)9-30-4-6-31(7-5-30)16(34)35-15(18(23,24)25)19(26,27)28/h2-3,8,10,14-15,29,32-33H,4-7,9H2,1H3/t10-/m0/s1
InChIKeyJEWZYYNZLFEDGA-JTQLQIEISA-N
MW527.38 g/mol
LogP3.56
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 167004507) has the molecular formula C19H22F9N3O4 and a molecular weight of 527.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID167004507
Molecular FormulaC19H22F9N3O4
Molecular Weight527.38 g/mol
Exact Mass527.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@H](Nc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(O)O
InChIInChI=1S/C19H22F9N3O4/c1-10(14(32)33)29-13-8-12(17(20,21)22)3-2-11(13)9-30-4-6-31(7-5-30)16(34)35-15(18(23,24)25)19(26,27)28/h2-3,8,10,14-15,29,32-33H,4-7,9H2,1H3/t10-/m0/s1
InChIKeyJEWZYYNZLFEDGA-JTQLQIEISA-N
XLogP3.56
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.38
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 167004507) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is C[C@H](Nc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(O)O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is JEWZYYNZLFEDGA-JTQLQIEISA-N. The full InChI is InChI=1S/C19H22F9N3O4/c1-10(14(32)33)29-13-8-12(17(20,21)22)3-2-11(13)9-30-4-6-31(7-5-30)16(34)35-15(18(23,24)25)19(26,27)28/h2-3,8,10,14-15,29,32-33H,4-7,9H2,1H3/t10-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 527.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 167004507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).